Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.046 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.239 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaSiO3 + NaAlSiO4 |
Band Gap3.939 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP421m [113] |
HallP 4 2ab |
Point Group42m |
Crystal Systemtetragonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 292.0 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 283.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 58.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 175.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 105.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 222.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 292.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 292.0 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 210.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 292.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 175.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 233.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 292.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 210.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 292.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 222.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 297.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 292.0 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 283.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 233.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 233.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 233.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 105.0 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 210.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 292.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 210.0 |
Al (mp-134) | <1 1 1> | <1 0 0> | 222.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 297.0 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 175.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 148.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 292.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 283.4 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 283.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 233.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 233.6 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 292.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 233.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 222.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 297.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 116.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 116.8 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 175.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 105.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 222.8 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 210.0 |
Mg (mp-153) | <0 0 1> | <1 1 0> | 105.0 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 233.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaAlO3 (mp-771698) | 0.7457 | 0.057 | 3 |
Ca2SiO4 (mp-4180) | 0.7451 | 0.035 | 3 |
Ba2Sc2O5 (mp-755403) | 0.7406 | 0.090 | 3 |
SrSiO3 (mp-561547) | 0.7005 | 0.036 | 3 |
Ba2VO4 (mp-19096) | 0.7227 | 0.000 | 3 |
NaLiSO4 (mp-6783) | 0.7271 | 0.000 | 4 |
Ca2MgSi2O7 (mp-677780) | 0.4135 | 0.176 | 4 |
Yb3Si2ClO8 (mp-613785) | 0.7357 | 0.088 | 4 |
LaCrAgO6 (mvc-10015) | 0.6917 | 0.085 | 4 |
BaLaAlO4 (mp-16934) | 0.7451 | 0.002 | 4 |
PBr5 (mp-22874) | 0.7455 | 0.000 | 2 |
SrMgSn(PO4)2 (mvc-2716) | 0.7196 | 0.077 | 5 |
SrZnSn(PO4)2 (mvc-2777) | 0.7266 | 0.080 | 5 |
NaCaAlSi2O7 (mp-686735) | 0.5269 | 0.197 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Ca_sv Al Si O |
Final Energy/Atom-7.0145 eV |
Corrected Energy-355.9309 eV
Uncorrected energy = -336.6949 eV
Composition-based energy adjustment (-0.687 eV/atom x 28.0 atoms) = -19.2360 eV
Corrected energy = -355.9309 eV
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)